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Designing and looking for novel low-sensitivity and high-energy cage derivatives based on the skeleton of nonanitro nonaaza pentadecane framework
Structural Chemistry ( IF 1.7 ) Pub Date : 2020-02-17 , DOI: 10.1007/s11224-020-01506-y
Raza Ullah Khan , Weihua Zhu

We designed 12 novel cage-shaped high energy density compounds by incorporating –O– moiety and replacing up to two –NO 2 groups at the different positions by –NH 2 groups into the basic 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15 nonaazaheptacyclo [5.5.1.1 3, 11 . 1 5, 9 ] pentadecane (NNNAHP) skeleton. Their geometrical structures, electronic structures, heats of formation, detonation properties, thermodynamic properties, thermal stability, impact sensitivity, and free spaces were studied by using density functional theory. The favorable substitution position is a very important factor to tune the detonation properties, thermal stability, and impact sensitivity of the designed compounds. The thermal stability of the designed compounds was analyzed based on the bond dissociation energy of the weakest bond among all the bonds in a compound. The impact sensitivity and free spaces of the designed compounds were compared with well-known cage high energy density compound CL-20. Due to large densities, excellent detonation performance, suitable thermal stability, and low sensitivity, 11 compounds were chosen as potential high energy density compounds having huge potential for their synthesis.

中文翻译:

设计和寻找基于九硝基九氮杂十五烷骨架骨架的新型低灵敏度和高能笼衍生物

我们设计了 12 种新型笼状高能量密度化合物,通过引入 -O- 部分并将不同位置的最多两个 -NO 2 基团替换为 -NH 2 基团到基本的 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15 九氮杂七环 [5.5.1.1 3, 11 . 1 5, 9 ] 十五烷 (NNNAHP) 骨架。利用密度泛函理论研究了它们的几何结构、电子结构、形成热、爆轰特性、热力学特性、热稳定性、冲击敏感性和自由空间。有利的取代位置是调整设计化合物的爆轰特性、热稳定性和冲击敏感性的一个非常重要的因素。基于化合物中所有键中最弱键的键解离能分析设计化合物的热稳定性。设计的化合物的冲击敏感性和自由空间与众所周知的笼状高能量密度化合物 CL-20 进行了比较。由于密度大、爆轰性能优异、热稳定性合适、灵敏度低,11种化合物被选为具有巨大合成潜力的潜在高能量密度化合物。
更新日期:2020-02-17
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